General Information of the Compound
Compound ID
CP0564090
Compound Name
US9320734, 441
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Structure
Formula
C16H15NO4
Molecular Weight
285.299
Canonical SMILES
CCOc1ccccc1C(=O)Nc1ccccc1C(O)=O
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InChI
InChI=1S/C16H15NO4/c1-2-21-14-10-6-4-8-12(14)15(18)17-13-9-5-3-7-11(13)16(19)20/h3-10H,2H2,1H3,(H,17,18)(H,19,20)
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InChIKey
ZAPHGOGYMZFQGA-UHFFFAOYSA-N
Physicochemical Property
logP
3.0358
Rotatable Bonds
5
Heavy Atom Count
21
Polar Areas
75.63
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
21

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 974908
ChEMBL ID
CHEMBL3985551
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00845, RAC-alpha serine/threonine-protein kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29 Homo sapiens (Human)  1
1
IC50 = 25000 nM
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